57402720
  -OEChem-04162407163D

 36 38  0     0  0  0  0  0  0999 V2000
   -2.1728   -2.5575    0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -0.8451   -0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    2.9044   -0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    3.4436   -0.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.7377   -1.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    0.7041   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    1.2576   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.5748   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    0.4660    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -0.6843    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -1.2102    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    1.0268   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -0.3530   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    2.6276   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    0.1474    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    0.0035   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -0.6133    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -1.0275    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -1.8466    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -3.2778   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967   -1.0029    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -1.3806    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    1.6863   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    3.1299   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    0.4836    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    0.2167   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.8686    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -1.2940    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -2.0964   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -2.7835    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -4.3361   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -3.1691   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -2.9292   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972   -1.4090    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931   -0.0361    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -1.7021    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57402720

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 0.08
14 0.16
15 -0.15
16 0.16
17 -0.15
18 0.17
19 0.14
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.31
4 -0.31
5 -0.62
8 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 5 acceptor
6 3 4 6 7 8 14 rings
6 5 9 15 16 17 18 rings
6 6 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
036BE56000000004

> <PUBCHEM_MMFF94_ENERGY>
90.5663

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.483

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124288551746027754
10616163 171 18265051341157895346
11543360 7 15285643222105919121
12236239 1 17676209027231873974
12363563 72 18409733971168595428
12403259 327 16343707676625476635
12553582 1 18408598188589841314
12633257 1 17632860840909171370
12714826 92 17967803942881272261
12788726 201 18335997393116477928
13140716 1 18268711795596905363
13862211 1 18411136953018471391
13911987 19 14708077388356997862
14863182 85 16677536165875481391
15042514 8 18264493888324659089
15442244 35 18268151044872227321
15885798 251 18410014351145001513
16752209 62 18189320304245621577
16945 1 18410852148951359549
17492 89 17979634859922285207
17804303 29 18341611494992468440
19141452 34 18130506418080245455
19784866 135 18337951190876879074
20028762 73 18129665322325190519
20291156 8 18334574672082401226
20600515 1 18201446890776129233
20905425 154 18125160424899927374
21029758 27 18260835907960521237
21267235 1 18335428953973377850
21634736 98 18187369852533581516
22182313 1 18198351650165132351
2297311 6 18339652144292612486
23184049 29 18266173009983426452
23366157 5 17899413378867410373
23402539 116 18271798000287204373
23557571 272 18343302531692666984
23559900 14 18340198601861975208
2748010 2 18337376236622403029
3004659 81 17967533458878885142
314173 41 18335708294367056082
335352 9 18409729548175324157
34934 24 18194967567596025948
465052 167 18262252122108536987
5104073 3 18411984654291284777
559249 180 18043807585620546714
56633871 153 18342744035325582115
59755656 215 18193272984212618519
602551 16 18340763724952661026
7097593 13 18052539060785491529
7364860 26 18124880311296084392
77492 1 17459477645877135256
7970288 3 18407760352161283859
81228 2 18339933614436617048
8863177 126 17606699164918647059
9709674 26 18048595112350364459

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
8.99
3.25
1.02
4.17
0.92
0.12
-6.79
1.69
-1.72
-0.75
0.34
-0.34
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.683

> <PUBCHEM_SHAPE_VOLUME>
220

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$